dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate

C17H22O5 — CID 10470407

IUPACdimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate
SMILESC=CC(=O)CCC/C=C1\CC(C(=O)OC)(C(=O)OC)CC1=C
InChIInChI=1S/C17H22O5/c1-5-14(18)9-7-6-8-13-11-17(10-12(13)2,15(19)21-3)16(20)22-4/h5,8H,1-2,6-7,9-11H2,3-4H3/b13-8+
InChIKeyMNRZBPMJRTVQAX-MDWZMJQESA-N
MW306.36 g/mol
LogP2.52
Rot. Bonds7

About dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate

dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 10470407) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate
PubChem CID10470407
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate
SMILESC=CC(=O)CCC/C=C1\CC(C(=O)OC)(C(=O)OC)CC1=C
InChIInChI=1S/C17H22O5/c1-5-14(18)9-7-6-8-13-11-17(10-12(13)2,15(19)21-3)16(20)22-4/h5,8H,1-2,6-7,9-11H2,3-4H3/b13-8+
InChIKeyMNRZBPMJRTVQAX-MDWZMJQESA-N
XLogP2.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate (CID 10470407) is dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate is C=CC(=O)CCC/C=C1\CC(C(=O)OC)(C(=O)OC)CC1=C.
What is the InChIKey of dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is MNRZBPMJRTVQAX-MDWZMJQESA-N. The full InChI is InChI=1S/C17H22O5/c1-5-14(18)9-7-6-8-13-11-17(10-12(13)2,15(19)21-3)16(20)22-4/h5,8H,1-2,6-7,9-11H2,3-4H3/b13-8+.
What are the key properties of dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate?
dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10470407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).